methyl 2-hydroxy-4-methylpentanoate

• ChemBase ID: 276463
• Molecular Formular: C7H14O3
• Molecular Mass: 146.18426
• Monoisotopic Mass: 146.09429431
• SMILES: C(=O)(C(CC(C)C)O)OC
• Canonical SMILES: COC(=O)C(CC(C)C)O
• InChI: InChI=1S/C7H14O3/c1-5(2)4-6(8)7(9)10-3/h5-6,8H,4H2,1-3H3
• InChIKey: JOSNYUDSMPILKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-hydroxy-4-methylpentanoate
• IUPAC Traditional name: methyl 2-hydroxy-4-methylpentanoate
• Synonyms: methyl 2-hydroxy-4-methylpentanoate

Database IDs

• MDL Number: MFCD16693832
• PubChem SID: 164332373
• PubChem CID: 62908

CALCULATED PROPERTIES

• Acid pKa: 12.700227
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9281747
• LogD (pH = 7.4): 0.9281725
• Log P: 0.9281747
• Molar Refractivity: 37.2825 cm^3
• Polarizability: 15.040717 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.259

Product Information

• Purity: 95%